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ENAMINE-ZINC03484637

 MMsINC code: MMs01467788
Type: Neutral
Formula: C15H17ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C#N)C)n1CCCOC
InChI:   InChI=1/C15H17ClN4OS/c1-11(10-17)22-15-19-18-14(20(15)8-3-9-21-2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-9H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.847 g/mol  logS: -5.96947  SlogP: 3.90558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607365  Sterimol/B1: 2.04587  Sterimol/B2: 4.32368  Sterimol/B3: 5.48768
  Sterimol/B4: 7.75974  Sterimol/L: 16.5351 
 
 Surface and Volume Properties
  Accessible surface: 583.347  Positive charged surface: 325.984  Negative charged surface: 257.363  Volume: 308.375
  Hydrophobic surface: 420.496  Hydrophilic surface: 162.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.