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CHEMDIV-ZINC02959399

 MMsINC code: MMs00898509
Type: Neutral
Formula: C20H29N5O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCCN1CCN(CC1)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H29N5O3S2/c1-24-9-11-25(12-10-24)8-2-7-21-19(26)15-3-5-16(6-4-15)22-20-23-17-13-30(27,28)14-18(17)29-20/h3-6,17-18H,2,7-14H2,1H3,(H,21,26)(H,22,23)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=99.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.616 g/mol  logS: -3.43095  SlogP: 0.7342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290578  Sterimol/B1: 2.16658  Sterimol/B2: 3.91303  Sterimol/B3: 4.40709
  Sterimol/B4: 6.17156  Sterimol/L: 24.7059 
 
 Surface and Volume Properties
  Accessible surface: 750.601  Positive charged surface: 531.465  Negative charged surface: 219.136  Volume: 409.25
  Hydrophobic surface: 558.294  Hydrophilic surface: 192.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00898510
CHEMDIV-ZINC02959399