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COMGENEX-ZINC04378768

 MMsINC code: MMs01134571
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1c2n(CC3OCCCC3)c(cc2cc1)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C19H25N3O3S/c20-17(23)13-4-7-21(8-5-13)18(24)16-11-14-6-10-26-19(14)22(16)12-15-3-1-2-9-25-15/h6,10-11,13,15H,1-5,7-9,12H2,(H2,20,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=90.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -3.66431  SlogP: 2.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170536  Sterimol/B1: 2.42866  Sterimol/B2: 2.92148  Sterimol/B3: 4.99785
  Sterimol/B4: 10.2984  Sterimol/L: 13.6888 
 
 Surface and Volume Properties
  Accessible surface: 599.242  Positive charged surface: 399.772  Negative charged surface: 193.407  Volume: 350.875
  Hydrophobic surface: 474.78  Hydrophilic surface: 124.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.