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CHEMDIV-ZINC06720650

 MMsINC code: MMs00999954
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCCN1CCOCC1)C2=O)-c1ccccc1
InChI:   InChI=1/C21H24N4O3S/c26-18(22-7-4-8-24-9-11-28-12-10-24)13-25-15-23-20-19(21(25)27)17(14-29-20)16-5-2-1-3-6-16/h1-3,5-6,14-15H,4,7-13H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=77.7866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.93684  SlogP: 2.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374531  Sterimol/B1: 2.55477  Sterimol/B2: 3.44785  Sterimol/B3: 3.4649
  Sterimol/B4: 9.28059  Sterimol/L: 19.5885 
 
 Surface and Volume Properties
  Accessible surface: 697.47  Positive charged surface: 477.671  Negative charged surface: 219.799  Volume: 387.25
  Hydrophobic surface: 583.387  Hydrophilic surface: 114.083
 
 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


MMs00999955
CHEMDIV-ZINC06720650