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PUBCHEM-ZINC01165252

 MMsINC code: MMs02781601
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S1\C(=C/c2oc(cc2)C)\C(=O)N=C1N1CCC(CC1)C(=O)N
InChI:   InChI=1/C15H17N3O3S/c1-9-2-3-11(21-9)8-12-14(20)17-15(22-12)18-6-4-10(5-7-18)13(16)19/h2-3,8,10H,4-7H2,1H3,(H2,16,19)/b12-8-

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Potential Energy
Epot(MMFF94)=23.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -3.73182  SlogP: 1.75562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341045  Sterimol/B1: 1.99575  Sterimol/B2: 3.19958  Sterimol/B3: 3.58602
  Sterimol/B4: 8.70801  Sterimol/L: 16.086 
 
 Surface and Volume Properties
  Accessible surface: 555.746  Positive charged surface: 353.639  Negative charged surface: 202.107  Volume: 289.125
  Hydrophobic surface: 351.826  Hydrophilic surface: 203.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.