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OTAVA-ZINC05582045

 MMsINC code: MMs02603735
Type: Neutral
Formula: C14H17Cl2N5OS
SMILES:   Clc1cc(NC(=O)C(Sc2nnc(n2N)C(C)C)C)cc(Cl)c1
InChI:   InChI=1/C14H17Cl2N5OS/c1-7(2)12-19-20-14(21(12)17)23-8(3)13(22)18-11-5-9(15)4-10(16)6-11/h4-8H,17H2,1-3H3,(H,18,22)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=61.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.296 g/mol  logS: -5.7745  SlogP: 3.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533128  Sterimol/B1: 2.83966  Sterimol/B2: 3.13551  Sterimol/B3: 4.9131
  Sterimol/B4: 6.19492  Sterimol/L: 18.4641 
 
 Surface and Volume Properties
  Accessible surface: 617.872  Positive charged surface: 300.854  Negative charged surface: 317.018  Volume: 322.5
  Hydrophobic surface: 408.713  Hydrophilic surface: 209.159
 
 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.