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PUBCHEM-ZINC00068254

 MMsINC code: MMs02631385
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1ccncc1)CCC
InChI:   InChI=1/C18H21N3O2S/c1-2-3-11-4-5-13-14(10-11)24-18(15(13)16(19)22)21-17(23)12-6-8-20-9-7-12/h6-9,11H,2-5,10H2,1H3,(H2,19,22)(H,21,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=65.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.94833  SlogP: 3.39924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227458  Sterimol/B1: 2.82047  Sterimol/B2: 3.07876  Sterimol/B3: 3.22701
  Sterimol/B4: 7.48859  Sterimol/L: 18.3629 
 
 Surface and Volume Properties
  Accessible surface: 596.442  Positive charged surface: 412.356  Negative charged surface: 184.086  Volume: 324.5
  Hydrophobic surface: 434.026  Hydrophilic surface: 162.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.