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ENAMINE-ZINC02367654

 MMsINC code: MMs01250377
Type: Neutral
Formula: C16H17N3OS2
SMILES:   s1cccc1C(=O)NC(CCSC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H17N3OS2/c1-21-10-8-13(19-16(20)14-7-4-9-22-14)15-17-11-5-2-3-6-12(11)18-15/h2-7,9,13H,8,10H2,1H3,(H,17,18)(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -4.55075  SlogP: 3.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895091  Sterimol/B1: 2.33424  Sterimol/B2: 3.55517  Sterimol/B3: 4.28073
  Sterimol/B4: 10.2947  Sterimol/L: 15.3581 
 
 Surface and Volume Properties
  Accessible surface: 590.35  Positive charged surface: 307.653  Negative charged surface: 282.697  Volume: 305.5
  Hydrophobic surface: 482.893  Hydrophilic surface: 107.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.