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NCID-ZINC05641553

 MMsINC code: MMs02482372
Type: Neutral
Formula: C15H22N4O3S
SMILES:   S(CC1OC(n2c3c(nc2)c(ncc3)N)C(O)C1O)CC(C)C
InChI:   InChI=1/C15H22N4O3S/c1-8(2)5-23-6-10-12(20)13(21)15(22-10)19-7-18-11-9(19)3-4-17-14(11)16/h3-4,7-8,10,12-13,15,20-21H,5-6H2,1-2H3,(H2,16,17)/t10-,12+,13+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=96.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.432 g/mol  logS: -1.96235  SlogP: 1.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723519  Sterimol/B1: 2.1309  Sterimol/B2: 4.00882  Sterimol/B3: 5.09252
  Sterimol/B4: 5.65424  Sterimol/L: 17.3116 
 
 Surface and Volume Properties
  Accessible surface: 595.35  Positive charged surface: 452.733  Negative charged surface: 142.617  Volume: 313.5
  Hydrophobic surface: 346.299  Hydrophilic surface: 249.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02482373
NCID-ZINC05641553