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NCID-ZINC01575949

 MMsINC code: MMs02234562
Type: Neutral
Formula: C10H13N2O6PS
SMILES:   S=P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)O
InChI:   InChI=1/C10H13N2O6PS/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(17-8)4-16-19(15,20)18-6/h3,6-8H,2,4H2,1H3,(H,15,20)(H,11,13,14)/t6-,7-,8+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.262 g/mol  logS: -2.03033  SlogP: 0.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752043  Sterimol/B1: 3.20762  Sterimol/B2: 3.85655  Sterimol/B3: 3.96293
  Sterimol/B4: 5.41994  Sterimol/L: 14.6545 
 
 Surface and Volume Properties
  Accessible surface: 484.743  Positive charged surface: 271.33  Negative charged surface: 213.413  Volume: 247.75
  Hydrophobic surface: 233.868  Hydrophilic surface: 250.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.