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CHEMDIV-ZINC05028642

 MMsINC code: MMs00980117
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)NC3CCCC3)ccc2nc1C
InChI:   InChI=1/C18H25N3O3S2/c1-11(2)17(18(22)20-13-6-4-5-7-13)21-26(23,24)14-8-9-15-16(10-14)25-12(3)19-15/h8-11,13,17,21H,4-7H2,1-3H3,(H,20,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -3.7595  SlogP: 2.96642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148683  Sterimol/B1: 3.1823  Sterimol/B2: 4.93998  Sterimol/B3: 6.31919
  Sterimol/B4: 6.85836  Sterimol/L: 15.321 
 
 Surface and Volume Properties
  Accessible surface: 624.241  Positive charged surface: 375.267  Negative charged surface: 248.975  Volume: 362.625
  Hydrophobic surface: 485.109  Hydrophilic surface: 139.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.