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IFLAB-ZINC04087169

 MMsINC code: MMs02014985
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)C(C)C
InChI:   InChI=1/C14H21N3O2S/c1-4-17-6-5-9-10(7-17)20-14(11(9)12(15)18)16-13(19)8(2)3/h8H,4-7H2,1-3H3,(H2,15,18)(H,16,19)

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Potential Energy
Epot(MMFF94)=53.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.75045  SlogP: 2.08587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486387  Sterimol/B1: 2.19353  Sterimol/B2: 2.62788  Sterimol/B3: 3.76782
  Sterimol/B4: 7.83752  Sterimol/L: 15.6021 
 
 Surface and Volume Properties
  Accessible surface: 538.703  Positive charged surface: 379.418  Negative charged surface: 159.285  Volume: 284.5
  Hydrophobic surface: 349.971  Hydrophilic surface: 188.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02014986
IFLAB-ZINC04087169