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CHEMBRIDGE-ZINC00534291

 MMsINC code: MMs00631459
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S(C1CC(=O)N(C1=O)c1cc(C)c(cc1)C)c1nc(ccn1)C
InChI:   InChI=1/C17H17N3O2S/c1-10-4-5-13(8-11(10)2)20-15(21)9-14(16(20)22)23-17-18-7-6-12(3)19-17/h4-8,14H,9H2,1-3H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.48062  SlogP: 2.82606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111122  Sterimol/B1: 2.52352  Sterimol/B2: 3.5078  Sterimol/B3: 4.69357
  Sterimol/B4: 7.44997  Sterimol/L: 16.3934 
 
 Surface and Volume Properties
  Accessible surface: 575.912  Positive charged surface: 343.718  Negative charged surface: 232.195  Volume: 305
  Hydrophobic surface: 459.08  Hydrophilic surface: 116.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.