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IBS-ZINC02707653

 MMsINC code: MMs01869983
Type: Neutral
Formula: C17H12N4O2S2
SMILES:   s1ccnc1\N=C/1\S\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N\1CC=C
InChI:   InChI=1/C17H12N4O2S2/c1-2-8-21-15(23)13(25-17(21)20-16-18-7-9-24-16)12-10-5-3-4-6-11(10)19-14(12)22/h2-7,9H,1,8H2,(H,19,22)/b13-12-,20-17+

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Potential Energy
Epot(MMFF94)=111.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -5.23142  SlogP: 3.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494418  Sterimol/B1: 2.42738  Sterimol/B2: 2.49923  Sterimol/B3: 5.66608
  Sterimol/B4: 7.3808  Sterimol/L: 16.0524 
 
 Surface and Volume Properties
  Accessible surface: 551.844  Positive charged surface: 276.125  Negative charged surface: 275.72  Volume: 311.75
  Hydrophobic surface: 349.441  Hydrophilic surface: 202.403
 
 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.