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ANALYTICONDISCOVERY-ZINC05415175

 MMsINC code: MMs00037184
Type: Neutral
Formula: C19H30N4O2S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H30N4O2S/c1-2-14-13-23(19(25)21-16-6-4-3-5-7-16)10-8-15(14)12-17(24)22-18-20-9-11-26-18/h9,11,14-16H,2-8,10,12-13H2,1H3,(H,21,25)(H,20,22,24)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=36.1696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.541 g/mol  logS: -3.6649  SlogP: 3.8621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727211  Sterimol/B1: 2.34585  Sterimol/B2: 3.07777  Sterimol/B3: 5.03323
  Sterimol/B4: 9.03548  Sterimol/L: 19.2757 
 
 Surface and Volume Properties
  Accessible surface: 653.423  Positive charged surface: 482.417  Negative charged surface: 171.006  Volume: 369.375
  Hydrophobic surface: 538.584  Hydrophilic surface: 114.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.