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IBS-ZINC00532615

 MMsINC code: MMs01748310
Type: Neutral
Formula: C16H17N3S2
SMILES:   s1cccc1-c1nnc(SCc2cc(ccc2C)C)n1C
InChI:   InChI=1/C16H17N3S2/c1-11-6-7-12(2)13(9-11)10-21-16-18-17-15(19(16)3)14-5-4-8-20-14/h4-9H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=57.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.465 g/mol  logS: -6.52448  SlogP: 5.07834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586144  Sterimol/B1: 2.34227  Sterimol/B2: 3.09701  Sterimol/B3: 4.38261
  Sterimol/B4: 7.21686  Sterimol/L: 17.6948 
 
 Surface and Volume Properties
  Accessible surface: 567.031  Positive charged surface: 320.291  Negative charged surface: 246.741  Volume: 300.375
  Hydrophobic surface: 498.176  Hydrophilic surface: 68.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.