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OTAVA-ZINC05581779

 MMsINC code: MMs02603625
Type: Neutral
Formula: C14H18ClN5OS
SMILES:   Clc1ccc(NC(=O)C(Sc2nnc(n2N)CCC)C)cc1
InChI:   InChI=1/C14H18ClN5OS/c1-3-4-12-18-19-14(20(12)16)22-9(2)13(21)17-11-7-5-10(15)6-8-11/h5-9H,3-4,16H2,1-2H3,(H,17,21)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=63.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.851 g/mol  logS: -5.35366  SlogP: 2.71707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298771  Sterimol/B1: 2.43986  Sterimol/B2: 3.98503  Sterimol/B3: 4.09575
  Sterimol/B4: 4.50311  Sterimol/L: 20.3727 
 
 Surface and Volume Properties
  Accessible surface: 596.052  Positive charged surface: 329.471  Negative charged surface: 266.581  Volume: 306.5
  Hydrophobic surface: 400.909  Hydrophilic surface: 195.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.