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PUBCHEM-ZINC05901970

 MMsINC code: MMs03436519
Type: Neutral
Formula: C19H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CCCC1)C(C)(C)C
InChI:   InChI=1/C19H28N2O2S/c1-19(2,3)12-8-9-13-14(10-12)24-18(15(13)16(20)22)21-17(23)11-6-4-5-7-11/h11-12H,4-10H2,1-3H3,(H2,20,22)(H,21,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=82.3374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.511 g/mol  logS: -6.29309  SlogP: 4.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464599  Sterimol/B1: 1.97459  Sterimol/B2: 3.41692  Sterimol/B3: 4.70535
  Sterimol/B4: 6.84473  Sterimol/L: 17.7257 
 
 Surface and Volume Properties
  Accessible surface: 609.023  Positive charged surface: 421.828  Negative charged surface: 187.195  Volume: 342.5
  Hydrophobic surface: 436.58  Hydrophilic surface: 172.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.