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CHEMDIV-ZINC06783191

 MMsINC code: MMs01022764
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1ncccc1C
InChI:   InChI=1/C21H19N3O2S/c1-13-7-5-11-22-19(13)23-20(25)17-14-8-3-4-9-15(14)21(26)24(2)18(17)16-10-6-12-27-16/h3-12,17-18H,1-2H3,(H,22,23,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.26804  SlogP: 4.09622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199188  Sterimol/B1: 3.48899  Sterimol/B2: 4.20875  Sterimol/B3: 6.01678
  Sterimol/B4: 6.59991  Sterimol/L: 15.6972 
 
 Surface and Volume Properties
  Accessible surface: 602.863  Positive charged surface: 375.645  Negative charged surface: 227.218  Volume: 351.5
  Hydrophobic surface: 543.758  Hydrophilic surface: 59.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.