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IFLAB-ZINC04248775

 MMsINC code: MMs02029437
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nccn1Cc1ccc(cc1)C
InChI:   InChI=1/C16H16N4OS2/c1-12-2-4-13(5-3-12)10-20-8-6-18-16(20)23-11-14(21)19-15-17-7-9-22-15/h2-9H,10-11H2,1H3,(H,17,19,21)

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Potential Energy
Epot(MMFF94)=58.1332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.21587  SlogP: 3.69352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05024  Sterimol/B1: 2.08332  Sterimol/B2: 2.29534  Sterimol/B3: 4.71423
  Sterimol/B4: 9.41364  Sterimol/L: 17.3178 
 
 Surface and Volume Properties
  Accessible surface: 595.491  Positive charged surface: 375.027  Negative charged surface: 220.464  Volume: 314.5
  Hydrophobic surface: 463.409  Hydrophilic surface: 132.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.