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ASINEX-ZINC01367438

 MMsINC code: MMs00249485
Type: Neutral
Formula: C13H18N2O2S
SMILES:   S(C)c1ccc(NC(=O)N2CC(O)CCC2)cc1
InChI:   InChI=1/C13H18N2O2S/c1-18-12-6-4-10(5-7-12)14-13(17)15-8-2-3-11(16)9-15/h4-7,11,16H,2-3,8-9H2,1H3,(H,14,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -2.69344  SlogP: 2.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286016  Sterimol/B1: 2.93279  Sterimol/B2: 3.20073  Sterimol/B3: 3.3435
  Sterimol/B4: 5.66106  Sterimol/L: 15.8885 
 
 Surface and Volume Properties
  Accessible surface: 499.666  Positive charged surface: 319.524  Negative charged surface: 180.142  Volume: 254.75
  Hydrophobic surface: 375.112  Hydrophilic surface: 124.554
 
 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.