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ANALYTICONDISCOVERY-ZINC03841242

 MMsINC code: MMs00028050
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cccc1CC(=O)NC1CC2N(CC1)C(=O)N(C1CCCCC1)C2=O
InChI:   InChI=1/C19H25N3O3S/c23-17(12-15-7-4-10-26-15)20-13-8-9-21-16(11-13)18(24)22(19(21)25)14-5-2-1-3-6-14/h4,7,10,13-14,16H,1-3,5-6,8-9,11-12H2,(H,20,23)/t13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=29.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -3.76063  SlogP: 2.53467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578502  Sterimol/B1: 3.23144  Sterimol/B2: 3.91317  Sterimol/B3: 4.0941
  Sterimol/B4: 4.36808  Sterimol/L: 19.9532 
 
 Surface and Volume Properties
  Accessible surface: 631.696  Positive charged surface: 412.629  Negative charged surface: 219.066  Volume: 350.125
  Hydrophobic surface: 544.101  Hydrophilic surface: 87.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.