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CHEMDIV-ZINC06868317

 MMsINC code: MMs01049529
Type: Neutral
Formula: C18H16ClN5O2S
SMILES:   Clc1ccc(NC(=O)CCCc2n3-c4c(scc4)C(=O)N(c3nn2)C)cc1
InChI:   InChI=1/C18H16ClN5O2S/c1-23-17(26)16-13(9-10-27-16)24-14(21-22-18(23)24)3-2-4-15(25)20-12-7-5-11(19)6-8-12/h5-10H,2-4H2,1H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=76.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.878 g/mol  logS: -5.00942  SlogP: 3.53357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879925  Sterimol/B1: 2.38453  Sterimol/B2: 3.67124  Sterimol/B3: 5.36883
  Sterimol/B4: 7.28067  Sterimol/L: 18.8282 
 
 Surface and Volume Properties
  Accessible surface: 623.17  Positive charged surface: 312.689  Negative charged surface: 310.481  Volume: 344.5
  Hydrophobic surface: 493.623  Hydrophilic surface: 129.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.