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ASINEX-ZINC05614882

 MMsINC code: MMs00441479
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CNCc1ccccc1
InChI:   InChI=1/C18H19N3OS/c22-17-16-13-8-4-5-9-14(13)23-18(16)21-15(20-17)11-19-10-12-6-2-1-3-7-12/h1-3,6-7,19H,4-5,8-11H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=51.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.78011  SlogP: 3.45644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402088  Sterimol/B1: 2.5113  Sterimol/B2: 3.61482  Sterimol/B3: 3.65638
  Sterimol/B4: 6.82285  Sterimol/L: 17.1679 
 
 Surface and Volume Properties
  Accessible surface: 586.208  Positive charged surface: 379.873  Negative charged surface: 206.335  Volume: 311.875
  Hydrophobic surface: 490.973  Hydrophilic surface: 95.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00441480
ASINEX-ZINC05614882