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ASINEX-ZINC05005296

 MMsINC code: MMs00433677
Type: Neutral
Formula: C11H18N2O3S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(OC)=O
InChI:   InChI=1/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=37.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -1.78929  SlogP: 0.8852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0350156  Sterimol/B1: 2.7003  Sterimol/B2: 3.30176  Sterimol/B3: 4.12017
  Sterimol/B4: 4.37405  Sterimol/L: 16.7116 
 
 Surface and Volume Properties
  Accessible surface: 492.075  Positive charged surface: 364.963  Negative charged surface: 127.112  Volume: 239.125
  Hydrophobic surface: 299.518  Hydrophilic surface: 192.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.