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PUBCHEM-ZINC03875331

 MMsINC code: MMs03082965
Type: Ionized
Formula: C32H37N3O3S+2
SMILES:   s1c2c(cccc2)c(C(=O)c2ccc(OCC[NH+]3CCCC3)nc2)c1-c1ccc(OCC[NH+
]2CCCC2)cc1
InChI:   InChI=1/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.732 g/mol  logS: -7.35894  SlogP: 3.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800733  Sterimol/B1: 2.99161  Sterimol/B2: 4.24957  Sterimol/B3: 4.26112
  Sterimol/B4: 14.8669  Sterimol/L: 20.1204 
 
 Surface and Volume Properties
  Accessible surface: 907.503  Positive charged surface: 665.282  Negative charged surface: 238.121  Volume: 538.125
  Hydrophobic surface: 818.889  Hydrophilic surface: 88.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03082964
PUBCHEM-ZINC03875331