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CHEMBRIDGE-ZINC01124509

 MMsINC code: MMs00665436
Type: Neutral
Formula: C21H29N5O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1C)CNC(=O)c1ccccc1C
InChI:   InChI=1/C21H29N5O2S/c1-14-8-4-6-10-16(14)20(28)22-12-18-24-25-21(26(18)3)29-13-19(27)23-17-11-7-5-9-15(17)2/h4,6,8,10,15,17H,5,7,9,11-13H2,1-3H3,(H,22,28)(H,23,27)/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=62.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.562 g/mol  logS: -5.56578  SlogP: 3.46612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276388  Sterimol/B1: 2.92434  Sterimol/B2: 3.24263  Sterimol/B3: 4.7415
  Sterimol/B4: 6.18917  Sterimol/L: 22.5066 
 
 Surface and Volume Properties
  Accessible surface: 735.551  Positive charged surface: 491.895  Negative charged surface: 243.656  Volume: 404.375
  Hydrophobic surface: 566.969  Hydrophilic surface: 168.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.