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CHEMDIV-ZINC06841101

 MMsINC code: MMs01045916
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)NCCN1CCc2c(C1)cccc2
InChI:   InChI=1/C23H26N4O2S/c1-15-19-22(25-18-8-4-5-11-27(18)23(19)29)30-20(15)21(28)24-10-13-26-12-9-16-6-2-3-7-17(16)14-26/h2-3,6-7H,4-5,8-14H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=75.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -4.79395  SlogP: 3.78069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193758  Sterimol/B1: 2.09528  Sterimol/B2: 2.66716  Sterimol/B3: 4.20114
  Sterimol/B4: 6.80229  Sterimol/L: 22.8113 
 
 Surface and Volume Properties
  Accessible surface: 704.289  Positive charged surface: 472.598  Negative charged surface: 231.691  Volume: 398.625
  Hydrophobic surface: 616.08  Hydrophilic surface: 88.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01045917
CHEMDIV-ZINC06841101