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CHEMDIV-ZINC06748766

 MMsINC code: MMs01011136
Type: Neutral
Formula: C23H23N3OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C23H23N3OS/c1-15-7-5-6-10-18(15)24-22(27)17-11-12-20-21(13-17)28-23-25-19(14-26(20)23)16-8-3-2-4-9-16/h2-4,8-9,11-15,18H,5-7,10H2,1H3,(H,24,27)/t15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -7.12698  SlogP: 5.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257588  Sterimol/B1: 2.27376  Sterimol/B2: 2.79425  Sterimol/B3: 5.37276
  Sterimol/B4: 6.97592  Sterimol/L: 21.676 
 
 Surface and Volume Properties
  Accessible surface: 659.688  Positive charged surface: 377.049  Negative charged surface: 282.639  Volume: 381.5
  Hydrophobic surface: 566.496  Hydrophilic surface: 93.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.