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IBS-ZINC02426541

 MMsINC code: MMs01860306
Type: Neutral
Formula: C12H22N2O3S
SMILES:   S(CCC(NC(=O)NC1CCCC1)C(OC)=O)C
InChI:   InChI=1/C12H22N2O3S/c1-17-11(15)10(7-8-18-2)14-12(16)13-9-5-3-4-6-9/h9-10H,3-8H2,1-2H3,(H2,13,14,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=12.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.385 g/mol  logS: -2.16207  SlogP: 1.5229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560073  Sterimol/B1: 2.00988  Sterimol/B2: 3.19172  Sterimol/B3: 3.25379
  Sterimol/B4: 10.2757  Sterimol/L: 14.2251 
 
 Surface and Volume Properties
  Accessible surface: 556.065  Positive charged surface: 403.068  Negative charged surface: 152.997  Volume: 267.375
  Hydrophobic surface: 435.964  Hydrophilic surface: 120.101
 
 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.