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CHEMDIV-ZINC04972015

 MMsINC code: MMs00976737
Type: Neutral
Formula: C21H28N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCN(CC1)CC)c1c2ncccc2ccc1
InChI:   InChI=1/C21H28N4O3S/c1-2-23-13-15-24(16-14-23)21(26)18-8-11-25(12-9-18)29(27,28)19-7-3-5-17-6-4-10-22-20(17)19/h3-7,10,18H,2,8-9,11-16H2,1H3

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Potential Energy
Epot(MMFF94)=74.2088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -2.63636  SlogP: 1.7996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106202  Sterimol/B1: 2.3228  Sterimol/B2: 3.35512  Sterimol/B3: 6.05303
  Sterimol/B4: 7.0457  Sterimol/L: 17.4718 
 
 Surface and Volume Properties
  Accessible surface: 663.584  Positive charged surface: 464.138  Negative charged surface: 193.694  Volume: 391.75
  Hydrophobic surface: 556.105  Hydrophilic surface: 107.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00976738
CHEMDIV-ZINC04972015