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CHEMDIV-ZINC06806346

 MMsINC code: MMs01033673
Type: Neutral
Formula: C21H30N4O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCCN1CCCCC1C
InChI:   InChI=1/C21H30N4O2S/c1-16-5-2-3-9-24(16)10-4-8-22-20(26)17-6-7-18-19(15-17)28-21(23-18)25-11-13-27-14-12-25/h6-7,15-16H,2-5,8-14H2,1H3,(H,22,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=107.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -4.21777  SlogP: 3.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206396  Sterimol/B1: 2.3869  Sterimol/B2: 2.93331  Sterimol/B3: 4.76308
  Sterimol/B4: 6.00591  Sterimol/L: 22.3586 
 
 Surface and Volume Properties
  Accessible surface: 711.43  Positive charged surface: 533.893  Negative charged surface: 177.538  Volume: 390
  Hydrophobic surface: 603.235  Hydrophilic surface: 108.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01033674
CHEMDIV-ZINC06806346