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NCID-ZINC01637582

 MMsINC code: MMs02280431
Type: Neutral
Formula: C15H12N6O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)NC(=O)NC2=O)cc1
InChI:   InChI=1/C15H12N6O5S3/c22-11-10(12(23)20-13(24)19-11)7-17-14(27)18-8-1-3-9(4-2-8)29(25,26)21-15-16-5-6-28-15/h1-7H,(H,16,21)(H2,17,18,27)(H2,19,20,22,23,24)

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Potential Energy
Epot(MMFF94)=40.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.496 g/mol  logS: -4.99745  SlogP: 0.4802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270248  Sterimol/B1: 2.83043  Sterimol/B2: 3.85933  Sterimol/B3: 3.87168
  Sterimol/B4: 6.28086  Sterimol/L: 19.5373 
 
 Surface and Volume Properties
  Accessible surface: 630.61  Positive charged surface: 308.15  Negative charged surface: 322.46  Volume: 340.125
  Hydrophobic surface: 239.835  Hydrophilic surface: 390.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.