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NCID-ZINC05119211

 MMsINC code: MMs02442730
Type: Ionized
Formula: C30H22NO4S-
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N1C(=O)c2c(cccc2)C1=O)C(=
O)[O-]
InChI:   InChI=1/C30H23NO4S/c32-27-24-18-10-11-19-25(24)28(33)31(27)26(29(34)35)20-36-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26H,20H2,(H,34,35)/p-1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.575 g/mol  logS: -8.4866  SlogP: 4.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323373  Sterimol/B1: 2.48897  Sterimol/B2: 5.83677  Sterimol/B3: 6.4261
  Sterimol/B4: 10.1192  Sterimol/L: 16.0383 
 
 Surface and Volume Properties
  Accessible surface: 757.086  Positive charged surface: 373.842  Negative charged surface: 383.244  Volume: 467.125
  Hydrophobic surface: 614.24  Hydrophilic surface: 142.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02442729
NCID-ZINC05119211