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NCID-ZINC05086394

 MMsINC code: MMs02439395
Type: Ionized
Formula: C11H17N2O3S-
SMILES:   S1CC2NC(=O)NC2C1CCCC(C(=O)[O-])C
InChI:   InChI=1/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11(16)13-9/h6-9H,2-5H2,1H3,(H,14,15)(H2,12,13,16)/p-1/t6-,7+,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.334 g/mol  logS: -1.83918  SlogP: -0.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102254  Sterimol/B1: 2.48969  Sterimol/B2: 4.13792  Sterimol/B3: 4.4922
  Sterimol/B4: 4.82438  Sterimol/L: 13.5875 
 
 Surface and Volume Properties
  Accessible surface: 471.227  Positive charged surface: 297.683  Negative charged surface: 173.544  Volume: 234.875
  Hydrophobic surface: 216.09  Hydrophilic surface: 255.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02439394
NCID-ZINC05086394