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ENAMINE-ZINC05603577

 MMsINC code: MMs01626864
Type: Neutral
Formula: C18H29N3O3S+2
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C[NH+]1CC[NH+](CC1)CC
InChI:   InChI=1/C18H27N3O3S/c1-3-20-8-10-21(11-9-20)12-15(22)19-17-16(18(23)24-2)13-6-4-5-7-14(13)25-17/h3-12H2,1-2H3,(H,19,22)/p+2

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Potential Energy
Epot(MMFF94)=102.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.514 g/mol  logS: -3.24557  SlogP: -0.84476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382249  Sterimol/B1: 2.2103  Sterimol/B2: 4.35129  Sterimol/B3: 5.02732
  Sterimol/B4: 6.77554  Sterimol/L: 19.3774 
 
 Surface and Volume Properties
  Accessible surface: 657.03  Positive charged surface: 538.495  Negative charged surface: 118.534  Volume: 361.25
  Hydrophobic surface: 529.033  Hydrophilic surface: 127.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01626866
ENAMINE-ZINC05603577


MMs01626865
ENAMINE-ZINC05603577