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ENAMINE-ZINC05173667

 MMsINC code: MMs01595007
Type: Neutral
Formula: C21H25N3O3S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C1=NOC2(N(c3c(cccc3)C2(C)C)C)C1
InChI:   InChI=1/C21H25N3O3S/c1-20(2)17-8-6-7-9-19(17)24(5)21(20)14-18(22-27-21)15-10-12-16(13-11-15)28(25,26)23(3)4/h6-13H,14H2,1-5H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=172.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -4.22678  SlogP: 3.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726146  Sterimol/B1: 2.21064  Sterimol/B2: 3.52112  Sterimol/B3: 4.18464
  Sterimol/B4: 7.07166  Sterimol/L: 18.5035 
 
 Surface and Volume Properties
  Accessible surface: 637.035  Positive charged surface: 401.76  Negative charged surface: 235.275  Volume: 373.375
  Hydrophobic surface: 511.546  Hydrophilic surface: 125.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.