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CHEMBLOCK-ZINC00087490

 MMsINC code: MMs00495593
Type: Neutral
Formula: C14H15N3S2
SMILES:   s1cccc1C1(NC(=S)N(N1)c1ccc(cc1)C)C
InChI:   InChI=1/C14H15N3S2/c1-10-5-7-11(8-6-10)17-13(18)15-14(2,16-17)12-4-3-9-19-12/h3-9,16H,1-2H3,(H,15,18)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.427 g/mol  logS: -4.81663  SlogP: 3.44002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798978  Sterimol/B1: 3.87463  Sterimol/B2: 4.01997  Sterimol/B3: 4.72485
  Sterimol/B4: 5.11552  Sterimol/L: 14.8059 
 
 Surface and Volume Properties
  Accessible surface: 512.672  Positive charged surface: 259.559  Negative charged surface: 253.113  Volume: 271.375
  Hydrophobic surface: 402.84  Hydrophilic surface: 109.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.