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CHEMBRIDGE-ZINC01130517

 MMsINC code: MMs00667010
Type: Neutral
Formula: C22H25N5O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(C)C)c1nnc(n1C)CNC(=O)c1ccccc1
InChI:   InChI=1/C22H25N5O2S/c1-15(2)16-9-11-18(12-10-16)24-20(28)14-30-22-26-25-19(27(22)3)13-23-21(29)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,23,29)(H,24,28)

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Potential Energy
Epot(MMFF94)=81.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -6.74717  SlogP: 4.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260083  Sterimol/B1: 3.24622  Sterimol/B2: 3.58967  Sterimol/B3: 4.46846
  Sterimol/B4: 5.88204  Sterimol/L: 24.5135 
 
 Surface and Volume Properties
  Accessible surface: 756.508  Positive charged surface: 465.011  Negative charged surface: 291.497  Volume: 407.625
  Hydrophobic surface: 551.136  Hydrophilic surface: 205.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.