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CHEMDIV-ZINC02271608

 MMsINC code: MMs00872783
Type: Neutral
Formula: C20H25N5OS
SMILES:   s1c2c(ncnc2NCCN2CCOCC2)c2c3c(CCCC3)c(nc12)C
InChI:   InChI=1/C20H25N5OS/c1-13-14-4-2-3-5-15(14)16-17-18(27-20(16)24-13)19(23-12-22-17)21-6-7-25-8-10-26-11-9-25/h12H,2-11H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=90.0445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.52 g/mol  logS: -5.28328  SlogP: 3.17076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186869  Sterimol/B1: 2.35584  Sterimol/B2: 3.04933  Sterimol/B3: 3.30227
  Sterimol/B4: 7.90492  Sterimol/L: 19.6323 
 
 Surface and Volume Properties
  Accessible surface: 646.235  Positive charged surface: 508.735  Negative charged surface: 132.463  Volume: 364.5
  Hydrophobic surface: 537.902  Hydrophilic surface: 108.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00872784
CHEMDIV-ZINC02271608