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OTAVA-ZINC06142320

 MMsINC code: MMs02605284
Type: Neutral
Formula: C21H19N5O3S
SMILES:   S\1CC(=O)N(/C/1=N/N=C/c1ccccc1O)C=1C(=O)N(N(C)C=1C)c1ccccc1
InChI:   InChI=1/C21H19N5O3S/c1-14-19(20(29)26(24(14)2)16-9-4-3-5-10-16)25-18(28)13-30-21(25)23-22-12-15-8-6-7-11-17(15)27/h3-12,27H,13H2,1-2H3/b22-12+,23-21-

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Potential Energy
Epot(MMFF94)=152.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.481 g/mol  logS: -5.4375  SlogP: 2.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108801  Sterimol/B1: 2.09587  Sterimol/B2: 5.8672  Sterimol/B3: 6.05951
  Sterimol/B4: 7.16919  Sterimol/L: 18.7333 
 
 Surface and Volume Properties
  Accessible surface: 675.486  Positive charged surface: 407.927  Negative charged surface: 267.559  Volume: 383.625
  Hydrophobic surface: 522.562  Hydrophilic surface: 152.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.