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ENAMINE-ZINC06784606

 MMsINC code: MMs01695765
Type: Neutral
Formula: C19H26N4O2S
SMILES:   S=C(N(Cc1c(noc1C)C)c1ccccc1)NCCN1CCOCC1
InChI:   InChI=1/C19H26N4O2S/c1-15-18(16(2)25-21-15)14-23(17-6-4-3-5-7-17)19(26)20-8-9-22-10-12-24-13-11-22/h3-7H,8-14H2,1-2H3,(H,20,26)

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Potential Energy
Epot(MMFF94)=130.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -4.00618  SlogP: 2.77114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604447  Sterimol/B1: 2.65566  Sterimol/B2: 3.77949  Sterimol/B3: 3.87207
  Sterimol/B4: 7.67185  Sterimol/L: 16.4885 
 
 Surface and Volume Properties
  Accessible surface: 613.931  Positive charged surface: 418.199  Negative charged surface: 195.732  Volume: 362.5
  Hydrophobic surface: 511.629  Hydrophilic surface: 102.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01695766
ENAMINE-ZINC06784606