MMsINC Database Search


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MMsINC code: MMs02148977

Type: Neutral
Formula: C₂₁H₁₆ClN₃S₂

SMILES:

Clc1ccc(cc1)-c1sc(-c2nc(SCc3ccccc3)ncc2)c(n1)C

InChI:

InChI=1/C21H16ClN3S2/c1-14-19(27-20(24-14)16-7-9-17(22)10-8-16)18-11-12-23-21(25-18)26-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9085 kcal/mol

Physical Properties
Molecular Weight: 409.965 g/mol	logS: -8.64573	SlogP: 6.78762	Reactive groups: 0

Topological Properties
Globularity: 0.0199982	Sterimol/B1: 2.36694	Sterimol/B2: 3.61717	Sterimol/B3: 3.61937
Sterimol/B4: 7.37615	Sterimol/L: 22.9894

Surface and Volume Properties
Accessible surface: 681.359	Positive charged surface: 346.54	Negative charged surface: 334.819	Volume: 375.125
Hydrophobic surface: 609.506	Hydrophilic surface: 71.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.