MMsINC Database Search


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MMsINC code: MMs01543380

Type: Neutral
Formula: C₁₉H₁₇ClN₆OS

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1nc2n(c3c(c2nn1)cccc3)CC)C

InChI:

InChI=1/C19H17ClN6OS/c1-3-26-14-7-5-4-6-13(14)16-17(26)23-19(25-24-16)28-11(2)18(27)22-15-9-8-12(20)10-21-15/h4-11H,3H2,1-2H3,(H,21,22,27)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5049 kcal/mol

Physical Properties
Molecular Weight: 412.905 g/mol	logS: -7.10585	SlogP: 4.4335	Reactive groups: 0

Topological Properties
Globularity: 0.0201564	Sterimol/B1: 2.08619	Sterimol/B2: 2.52309	Sterimol/B3: 4.67963
Sterimol/B4: 8.01376	Sterimol/L: 21.7271

Surface and Volume Properties
Accessible surface: 675.29	Positive charged surface: 361.563	Negative charged surface: 307.757	Volume: 363.625
Hydrophobic surface: 496.598	Hydrophilic surface: 178.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.