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PUBCHEM-ZINC03839009

 MMsINC code: MMs03077591
Type: Neutral
Formula: C12H19N3O3S
SMILES:   S(CC(=O)NC1C2N(CC1)C(=O)C(NC2=O)(C)C)C
InChI:   InChI=1/C12H19N3O3S/c1-12(2)11(18)15-5-4-7(9(15)10(17)14-12)13-8(16)6-19-3/h7,9H,4-6H2,1-3H3,(H,13,16)(H,14,17)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=96.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.368 g/mol  logS: -2.14801  SlogP: -0.6565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627806  Sterimol/B1: 2.50207  Sterimol/B2: 2.8984  Sterimol/B3: 4.24508
  Sterimol/B4: 5.29335  Sterimol/L: 16.4356 
 
 Surface and Volume Properties
  Accessible surface: 508.727  Positive charged surface: 333.171  Negative charged surface: 175.556  Volume: 261.625
  Hydrophobic surface: 314.198  Hydrophilic surface: 194.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.