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CHEMDIV-ZINC06802703

 MMsINC code: MMs01029795
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C21H24N4O2S/c1-15-12-16(2)22-21-20(15)25(19(27)14-28-21)13-18(26)24-10-8-23(9-11-24)17-6-4-3-5-7-17/h3-7,12H,8-11,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=205.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.11537  SlogP: 2.48594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122334  Sterimol/B1: 2.27691  Sterimol/B2: 4.45118  Sterimol/B3: 6.30078
  Sterimol/B4: 6.51907  Sterimol/L: 17.0121 
 
 Surface and Volume Properties
  Accessible surface: 647.075  Positive charged surface: 415.73  Negative charged surface: 231.345  Volume: 374.5
  Hydrophobic surface: 530.739  Hydrophilic surface: 116.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.