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IBS-ZINC03882009

 MMsINC code: MMs01871560
Type: Ionized
Formula: C10H15N2O4S-
SMILES:   S1CC2NC(=O)NC2(O)C1CCCCC(=O)[O-]
InChI:   InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=8.90279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.306 g/mol  logS: -1.49083  SlogP: -1.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070717  Sterimol/B1: 2.33979  Sterimol/B2: 2.85393  Sterimol/B3: 4.1769
  Sterimol/B4: 5.93494  Sterimol/L: 14.8466 
 
 Surface and Volume Properties
  Accessible surface: 461.129  Positive charged surface: 288.564  Negative charged surface: 172.565  Volume: 224
  Hydrophobic surface: 189.34  Hydrophilic surface: 271.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01871559
IBS-ZINC03882009