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COMGENEX-ZINC06728175

 MMsINC code: MMs01196278
Type: Neutral
Formula: C19H30N4O4S
SMILES:   s1ccnc1CNCCCN(C(=O)C1N(CCC1)C(=O)C)C(OC(C)(C)C)=O
InChI:   InChI=1/C19H30N4O4S/c1-14(24)22-10-5-7-15(22)17(25)23(18(26)27-19(2,3)4)11-6-8-20-13-16-21-9-12-28-16/h9,12,15,20H,5-8,10-11,13H2,1-4H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.539 g/mol  logS: -2.16726  SlogP: 2.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916127  Sterimol/B1: 2.46422  Sterimol/B2: 3.18461  Sterimol/B3: 4.07841
  Sterimol/B4: 10.6426  Sterimol/L: 17.2384 
 
 Surface and Volume Properties
  Accessible surface: 715.638  Positive charged surface: 488.165  Negative charged surface: 227.473  Volume: 395.625
  Hydrophobic surface: 568.206  Hydrophilic surface: 147.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01196279
COMGENEX-ZINC06728175