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CHEMDIV-ZINC06749392

 MMsINC code: MMs01012082
Type: Neutral
Formula: C22H23N5O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)N2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C22H23N5O2S/c1-16-23-26(22(29)19-13-20-18(27(16)19)7-12-30-20)15-21(28)25-10-8-24(9-11-25)14-17-5-3-2-4-6-17/h2-7,12-13H,8-11,14-15H2,1H3

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Potential Energy
Epot(MMFF94)=124.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -4.01581  SlogP: 2.9509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612638  Sterimol/B1: 2.18339  Sterimol/B2: 3.95212  Sterimol/B3: 4.53953
  Sterimol/B4: 6.86564  Sterimol/L: 21.2245 
 
 Surface and Volume Properties
  Accessible surface: 686.744  Positive charged surface: 413.183  Negative charged surface: 273.561  Volume: 392.75
  Hydrophobic surface: 592.153  Hydrophilic surface: 94.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01012083
CHEMDIV-ZINC06749392