MMsINC Database Search


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MMsINC code: MMs01061025

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1oc(C)c(n1)CSc1oc2cccnc2n1

InChI:

InChI=1/C17H12ClN3O2S/c1-10-13(20-16(22-10)11-4-6-12(18)7-5-11)9-24-17-21-15-14(23-17)3-2-8-19-15/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.556 kcal/mol

Physical Properties
Molecular Weight: 357.821 g/mol	logS: -8.5582	SlogP: 5.39832	Reactive groups: 0

Topological Properties
Globularity: 0.0273342	Sterimol/B1: 2.16356	Sterimol/B2: 3.4642	Sterimol/B3: 3.67393
Sterimol/B4: 8.06015	Sterimol/L: 20.317

Surface and Volume Properties
Accessible surface: 604.093	Positive charged surface: 310.755	Negative charged surface: 293.338	Volume: 309.5
Hydrophobic surface: 473.895	Hydrophilic surface: 130.198

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.