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IBS-ZINC00549403

 MMsINC code: MMs01753601
Type: Neutral
Formula: C18H18N4OS
SMILES:   Sc1nnc(n1\N=C/c1ccc(cc1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H18N4OS/c1-3-13-4-6-14(7-5-13)12-19-22-17(20-21-18(22)24)15-8-10-16(23-2)11-9-15/h4-12H,3H2,1-2H3,(H,21,24)/b19-12-

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Potential Energy
Epot(MMFF94)=178.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -7.22943  SlogP: 3.68697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180433  Sterimol/B1: 2.02676  Sterimol/B2: 3.20351  Sterimol/B3: 5.71948
  Sterimol/B4: 9.17096  Sterimol/L: 14.9183 
 
 Surface and Volume Properties
  Accessible surface: 577.452  Positive charged surface: 337.048  Negative charged surface: 240.404  Volume: 322.875
  Hydrophobic surface: 424.151  Hydrophilic surface: 153.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.