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IBS-ZINC04663621

 MMsINC code: MMs01888015
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S=C(Nc1ccccc1)NNC(=O)C(Cc1ccccc1)CC(O)COCCCC
InChI:   InChI=1/C23H31N3O3S/c1-2-3-14-29-17-21(27)16-19(15-18-10-6-4-7-11-18)22(28)25-26-23(30)24-20-12-8-5-9-13-20/h4-13,19,21,27H,2-3,14-17H2,1H3,(H,25,28)(H2,24,26,30)/t19-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=130.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.51967  SlogP: 3.43077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680946  Sterimol/B1: 3.77162  Sterimol/B2: 4.86325  Sterimol/B3: 5.77065
  Sterimol/B4: 5.85844  Sterimol/L: 23.1107 
 
 Surface and Volume Properties
  Accessible surface: 751.207  Positive charged surface: 480.972  Negative charged surface: 270.235  Volume: 428.125
  Hydrophobic surface: 579.478  Hydrophilic surface: 171.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.