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IBS-ZINC02350529

 MMsINC code: MMs01840186
Type: Ionized
Formula: C10H19NO4PS2-
SMILES:   S(P(=S)(OCC)C)CC(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H20NO4PS2/c1-5-15-16(4,17)18-6-8(12)11-9(7(2)3)10(13)14/h7,9H,5-6H2,1-4H3,(H,11,12)(H,13,14)/p-1/t9-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=17.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.371 g/mol  logS: -3.20072  SlogP: 0.5861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762136  Sterimol/B1: 3.00142  Sterimol/B2: 3.28124  Sterimol/B3: 4.52937
  Sterimol/B4: 5.98944  Sterimol/L: 15.7337 
 
 Surface and Volume Properties
  Accessible surface: 548.319  Positive charged surface: 302.372  Negative charged surface: 245.947  Volume: 278.875
  Hydrophobic surface: 274.181  Hydrophilic surface: 274.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01840185
IBS-ZINC02350529