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ASINEX-ZINC04160487

 MMsINC code: MMs00311948
Type: Neutral
Formula: C19H26N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCN(C)C)NCC
InChI:   InChI=1/C19H26N4O3S/c1-4-20-19(27)23(7-5-6-22(2)3)11-14-8-13-9-16-17(26-12-25-16)10-15(13)21-18(14)24/h8-10H,4-7,11-12H2,1-3H3,(H,20,27)(H,21,24)

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Potential Energy
Epot(MMFF94)=66.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -3.96813  SlogP: 1.8989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129405  Sterimol/B1: 2.18291  Sterimol/B2: 2.74133  Sterimol/B3: 5.12896
  Sterimol/B4: 10.4844  Sterimol/L: 15.1069 
 
 Surface and Volume Properties
  Accessible surface: 629.936  Positive charged surface: 464.023  Negative charged surface: 165.914  Volume: 369.625
  Hydrophobic surface: 447.103  Hydrophilic surface: 182.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00311949
ASINEX-ZINC04160487