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ENAMINE-ZINC06532198

 MMsINC code: MMs01667811
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(C(C(C)C)C(=O)NC(=O)N)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C20H23N5O3S/c1-12(2)16(18(26)22-19(21)27)29-20-24-23-17(15-9-10-28-13(15)3)25(20)11-14-7-5-4-6-8-14/h4-10,12,16H,11H2,1-3H3,(H3,21,22,26,27)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -7.10397  SlogP: 3.47282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130835  Sterimol/B1: 2.25187  Sterimol/B2: 2.43567  Sterimol/B3: 6.09507
  Sterimol/B4: 8.6154  Sterimol/L: 17.5108 
 
 Surface and Volume Properties
  Accessible surface: 655.546  Positive charged surface: 366.403  Negative charged surface: 289.143  Volume: 381.875
  Hydrophobic surface: 414.007  Hydrophilic surface: 241.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.