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IFLAB-ZINC04941604

 MMsINC code: MMs02068770
Type: Neutral
Formula: C20H27N5O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCCN(CC)CC)C1
InChI:   InChI=1/C20H27N5O2S/c1-3-24(4-2)12-8-11-21-19(26)20(27)22-18-16-13-28-14-17(16)23-25(18)15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,21,26)(H,22,27)

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Potential Energy
Epot(MMFF94)=128.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.535 g/mol  logS: -4.21955  SlogP: 2.9385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268276  Sterimol/B1: 2.52484  Sterimol/B2: 3.93494  Sterimol/B3: 4.13079
  Sterimol/B4: 9.18552  Sterimol/L: 18.6549 
 
 Surface and Volume Properties
  Accessible surface: 713.691  Positive charged surface: 468.848  Negative charged surface: 244.843  Volume: 387
  Hydrophobic surface: 510.701  Hydrophilic surface: 202.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02068771
IFLAB-ZINC04941604