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ENAMINE-ZINC03565671

 MMsINC code: MMs01511217
Type: Neutral
Formula: C20H27N5O2S
SMILES:   s1c2c(nc1NC(=O)C(NC(=O)N)CC(C)C)CCN(C2)Cc1ccccc1
InChI:   InChI=1/C20H27N5O2S/c1-13(2)10-16(22-19(21)27)18(26)24-20-23-15-8-9-25(12-17(15)28-20)11-14-6-4-3-5-7-14/h3-7,13,16H,8-12H2,1-2H3,(H3,21,22,27)(H,23,24,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=66.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.535 g/mol  logS: -4.8666  SlogP: 3.25567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535068  Sterimol/B1: 2.77002  Sterimol/B2: 2.92991  Sterimol/B3: 5.12181
  Sterimol/B4: 7.31963  Sterimol/L: 18.3101 
 
 Surface and Volume Properties
  Accessible surface: 701.383  Positive charged surface: 477.921  Negative charged surface: 223.463  Volume: 380.625
  Hydrophobic surface: 491.166  Hydrophilic surface: 210.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01511218
ENAMINE-ZINC03565671