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PUBCHEM-ZINC06596540

 MMsINC code: MMs03814562
Type: Neutral
Formula: C15H20N4O3S2
SMILES:   s1cc(nc1C(N)CC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C15H20N4O3S2/c1-2-12(16)15-19-13(9-23-15)14(20)18-8-7-10-3-5-11(6-4-10)24(17,21)22/h3-6,9,12H,2,7-8,16H2,1H3,(H,18,20)(H2,17,21,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=28.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.482 g/mol  logS: -2.63526  SlogP: 1.26827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036163  Sterimol/B1: 2.24071  Sterimol/B2: 3.22159  Sterimol/B3: 3.99296
  Sterimol/B4: 7.50044  Sterimol/L: 19.6688 
 
 Surface and Volume Properties
  Accessible surface: 630.291  Positive charged surface: 363.594  Negative charged surface: 266.697  Volume: 323
  Hydrophobic surface: 372.246  Hydrophilic surface: 258.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03814563
PUBCHEM-ZINC06596540