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ASINEX-ZINC04133650

 MMsINC code: MMs00309341
Type: Ionized
Formula: C23H35N4O2S+
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)CC[NH+](CC)CC)NCC1OCCC1
InChI:   InChI=1/C23H34N4O2S/c1-4-26(5-2)10-11-27(23(30)24-15-20-7-6-12-29-20)16-19-14-18-13-17(3)8-9-21(18)25-22(19)28/h8-9,13-14,20H,4-7,10-12,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.625 g/mol  logS: -5.28302  SlogP: 1.61072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109669  Sterimol/B1: 2.22477  Sterimol/B2: 3.51072  Sterimol/B3: 6.07809
  Sterimol/B4: 10.4387  Sterimol/L: 17.0539 
 
 Surface and Volume Properties
  Accessible surface: 735.666  Positive charged surface: 514.241  Negative charged surface: 221.425  Volume: 442.625
  Hydrophobic surface: 564.27  Hydrophilic surface: 171.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00309340
ASINEX-ZINC04133650