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CHEMDIV-ZINC04931467

 MMsINC code: MMs00970197
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N(Cc1ccccc1)CCCC)c1nc[nH]c1
InChI:   InChI=1/C20H28N4O3S/c1-2-3-11-23(14-17-8-5-4-6-9-17)20(25)18-10-7-12-24(15-18)28(26,27)19-13-21-16-22-19/h4-6,8-9,13,16,18H,2-3,7,10-12,14-15H2,1H3,(H,21,22)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=76.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -3.40146  SlogP: 2.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716787  Sterimol/B1: 2.29402  Sterimol/B2: 3.60143  Sterimol/B3: 4.29688
  Sterimol/B4: 11.3306  Sterimol/L: 16.758 
 
 Surface and Volume Properties
  Accessible surface: 671.28  Positive charged surface: 449.156  Negative charged surface: 222.123  Volume: 385.125
  Hydrophobic surface: 503.375  Hydrophilic surface: 167.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.