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CHEMDIV-ZINC06802818

 MMsINC code: MMs01029914
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H28N4O2S/c1-16-12-17(2)24-23-22(16)27(21(29)15-30-23)14-20(28)25-19-8-10-26(11-9-19)13-18-6-4-3-5-7-18/h3-7,12,19H,8-11,13-15H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=128.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -4.56894  SlogP: 3.18434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916636  Sterimol/B1: 2.11694  Sterimol/B2: 5.48544  Sterimol/B3: 5.79873
  Sterimol/B4: 7.38463  Sterimol/L: 16.9067 
 
 Surface and Volume Properties
  Accessible surface: 716.441  Positive charged surface: 478.969  Negative charged surface: 237.472  Volume: 409.625
  Hydrophobic surface: 592.157  Hydrophilic surface: 124.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01029915
CHEMDIV-ZINC06802818