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CHEMDIV-ZINC06736800

 MMsINC code: MMs01004876
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCCC3)ccc2nc1C
InChI:   InChI=1/C18H25N3O3S2/c1-12(2)10-16(18(22)21-8-4-5-9-21)20-26(23,24)14-6-7-15-17(11-14)25-13(3)19-15/h6-7,11-12,16,20H,4-5,8-10H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=65.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -4.07864  SlogP: 2.92012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216972  Sterimol/B1: 2.36481  Sterimol/B2: 4.12466  Sterimol/B3: 5.96243
  Sterimol/B4: 8.20902  Sterimol/L: 15.455 
 
 Surface and Volume Properties
  Accessible surface: 618.901  Positive charged surface: 379.415  Negative charged surface: 239.486  Volume: 360.5
  Hydrophobic surface: 478.277  Hydrophilic surface: 140.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.