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ENAMINE-ZINC06602799

 MMsINC code: MMs01684012
Type: Neutral
Formula: C18H28N4O4S
SMILES:   s1c(C(=O)N)c(C)c(C(OCC)=O)c1NC(=O)CNCC1N(CCC1)CC
InChI:   InChI=1/C18H28N4O4S/c1-4-22-8-6-7-12(22)9-20-10-13(23)21-17-14(18(25)26-5-2)11(3)15(27-17)16(19)24/h12,20H,4-10H2,1-3H3,(H2,19,24)(H,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.512 g/mol  logS: -3.37085  SlogP: 1.34452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381468  Sterimol/B1: 2.59368  Sterimol/B2: 4.78507  Sterimol/B3: 4.89344
  Sterimol/B4: 8.74402  Sterimol/L: 17.6403 
 
 Surface and Volume Properties
  Accessible surface: 702.468  Positive charged surface: 497.749  Negative charged surface: 204.719  Volume: 372.375
  Hydrophobic surface: 478.456  Hydrophilic surface: 224.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01684013
ENAMINE-ZINC06602799