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AURORAFEINCHEMIE-ZINC06744803

 MMsINC code: MMs00480914
Type: Ionized
Formula: C9H16NO5S-
SMILES:   S1(=O)(=O)CC(NC(CCC)C(=O)[O-])C(O)C1
InChI:   InChI=1/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/p-1/t6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=34.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.295 g/mol  logS: -0.71544  SlogP: -2.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101954  Sterimol/B1: 2.62915  Sterimol/B2: 3.17538  Sterimol/B3: 3.35011
  Sterimol/B4: 6.14546  Sterimol/L: 13.0599 
 
 Surface and Volume Properties
  Accessible surface: 434.209  Positive charged surface: 242.275  Negative charged surface: 191.934  Volume: 215.375
  Hydrophobic surface: 227.605  Hydrophilic surface: 206.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00480913
AURORAFEINCHEMIE-ZINC06744803