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ENAMINE-ZINC03257761

 MMsINC code: MMs01334657
Type: Neutral
Formula: C10H14N2O2S
SMILES:   S=C(NC(=O)c1occc1)NC(CC)C
InChI:   InChI=1/C10H14N2O2S/c1-3-7(2)11-10(15)12-9(13)8-5-4-6-14-8/h4-7H,3H2,1-2H3,(H2,11,12,13,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=45.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -3.60226  SlogP: 1.6824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632739  Sterimol/B1: 2.27239  Sterimol/B2: 2.80548  Sterimol/B3: 4.24321
  Sterimol/B4: 5.93262  Sterimol/L: 14.3478 
 
 Surface and Volume Properties
  Accessible surface: 449.461  Positive charged surface: 255.027  Negative charged surface: 194.434  Volume: 214.375
  Hydrophobic surface: 290.565  Hydrophilic surface: 158.896
 
 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.