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NCID-ZINC01755088

MMsINC code: MMs02364216

Type: Neutral
Formula: C12H17N3O4S
SMILES:   S(CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO)C
InChI:   InChI=1/C12H17N3O4S/c1-7-9(11(18)15-12(19)13-7)3-4-10(17)14-8(5-16)6-20-2/h3-4,8,16H,5-6H2,1-2H3,(H,14,17)(H2,13,15,18,19)/b4-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -2.19653  SlogP: -0.5039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785685  Sterimol/B1: 2.21446  Sterimol/B2: 2.67476  Sterimol/B3: 5.42432
  Sterimol/B4: 6.34563  Sterimol/L: 15.7788 
 
 Surface and Volume Properties
  Accessible surface: 539.738  Positive charged surface: 332.728  Negative charged surface: 207.009  Volume: 267.75
  Hydrophobic surface: 281.047  Hydrophilic surface: 258.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.