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NCID-ZINC05327822

 MMsINC code: MMs02451148
Type: Neutral
Formula: C13H17N3O5S
SMILES:   S(CC(NC(=O)\C=C/C=1C(=O)NC(=O)NC=1C)C(OC)=O)C
InChI:   InChI=1/C13H17N3O5S/c1-7-8(11(18)16-13(20)14-7)4-5-10(17)15-9(6-22-3)12(19)21-2/h4-5,9H,6H2,1-3H3,(H,15,17)(H2,14,16,18,20)/b5-4-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.361 g/mol  logS: -2.80724  SlogP: -0.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170911  Sterimol/B1: 3.35771  Sterimol/B2: 4.79431  Sterimol/B3: 5.78391
  Sterimol/B4: 6.04379  Sterimol/L: 14.3112 
 
 Surface and Volume Properties
  Accessible surface: 554.61  Positive charged surface: 375.462  Negative charged surface: 179.148  Volume: 285.125
  Hydrophobic surface: 348.989  Hydrophilic surface: 205.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.