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PUBCHEM-ZINC01058878

 MMsINC code: MMs02762281
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)C(C)(C)C)cc(NC(=O)C(C)(C)C)c1
InChI:   InChI=1/C20H26N4O3S/c1-19(2,3)16(26)22-13-9-12(15(25)24-18-21-7-8-28-18)10-14(11-13)23-17(27)20(4,5)6/h7-11H,1-6H3,(H,22,26)(H,23,27)(H,21,24,25)

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Potential Energy
Epot(MMFF94)=101.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.45576  SlogP: 4.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568594  Sterimol/B1: 2.53778  Sterimol/B2: 4.15367  Sterimol/B3: 4.17504
  Sterimol/B4: 9.48953  Sterimol/L: 17.8292 
 
 Surface and Volume Properties
  Accessible surface: 695.69  Positive charged surface: 438.027  Negative charged surface: 257.663  Volume: 382.5
  Hydrophobic surface: 481.819  Hydrophilic surface: 213.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.