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AURORAFEINCHEMIE-ZINC06083585

 MMsINC code: MMs00476732
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)c1ccccc1)C(C)C)CN1CCCC1
InChI:   InChI=1/C20H26N4O2S/c1-14(2)17(22-18(25)15-8-4-3-5-9-15)19(26)23-20-21-16(13-27-20)12-24-10-6-7-11-24/h3-5,8-9,13-14,17H,6-7,10-12H2,1-2H3,(H,22,25)(H,21,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=85.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -4.30631  SlogP: 3.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565788  Sterimol/B1: 2.53943  Sterimol/B2: 3.07136  Sterimol/B3: 5.00398
  Sterimol/B4: 7.74499  Sterimol/L: 20.048 
 
 Surface and Volume Properties
  Accessible surface: 673.559  Positive charged surface: 438.195  Negative charged surface: 235.364  Volume: 374.5
  Hydrophobic surface: 546.407  Hydrophilic surface: 127.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00476733
AURORAFEINCHEMIE-ZINC06083585