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OTAVA-ZINC05582035

 MMsINC code: MMs02603731
Type: Neutral
Formula: C14H17Cl2N5OS
SMILES:   Clc1cc(NC(=O)C(Sc2nnc(n2N)CCC)C)cc(Cl)c1
InChI:   InChI=1/C14H17Cl2N5OS/c1-3-4-12-19-20-14(21(12)17)23-8(2)13(22)18-11-6-9(15)5-10(16)7-11/h5-8H,3-4,17H2,1-2H3,(H,18,22)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.296 g/mol  logS: -6.08795  SlogP: 3.37047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409029  Sterimol/B1: 3.5862  Sterimol/B2: 3.75232  Sterimol/B3: 4.0546
  Sterimol/B4: 4.78156  Sterimol/L: 19.5938 
 
 Surface and Volume Properties
  Accessible surface: 620.411  Positive charged surface: 307.502  Negative charged surface: 312.909  Volume: 321.5
  Hydrophobic surface: 425.756  Hydrophilic surface: 194.655
 
 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.