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IFLAB-ZINC04248645

 MMsINC code: MMs02029307
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nccn1-c1cc(ccc1C)C)C
InChI:   InChI=1/C17H18N4OS2/c1-11-4-5-12(2)14(8-11)21-7-6-18-17(21)24-10-15(22)20-16-19-13(3)9-23-16/h4-9H,10H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=88.9809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -5.74569  SlogP: 3.98486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657762  Sterimol/B1: 2.45018  Sterimol/B2: 2.6573  Sterimol/B3: 6.66326
  Sterimol/B4: 7.98455  Sterimol/L: 18.8411 
 
 Surface and Volume Properties
  Accessible surface: 631.795  Positive charged surface: 382.852  Negative charged surface: 248.944  Volume: 333
  Hydrophobic surface: 513.531  Hydrophilic surface: 118.264
 
 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.