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CHEMDIV-ZINC05028709

 MMsINC code: MMs00980153
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)N3CCCCC3)ccc2nc1C
InChI:   InChI=1/C18H25N3O3S2/c1-12(2)17(18(22)21-9-5-4-6-10-21)20-26(23,24)14-7-8-15-16(11-14)25-13(3)19-15/h7-8,11-12,17,20H,4-6,9-10H2,1-3H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=54.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -3.45174  SlogP: 2.92012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188823  Sterimol/B1: 3.20895  Sterimol/B2: 4.89482  Sterimol/B3: 4.99842
  Sterimol/B4: 7.24206  Sterimol/L: 15.0206 
 
 Surface and Volume Properties
  Accessible surface: 601.355  Positive charged surface: 363.241  Negative charged surface: 238.114  Volume: 360.375
  Hydrophobic surface: 460.045  Hydrophilic surface: 141.31
 
 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.