MMsINC Database Search


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MMsINC code: MMs01755285

Type: Neutral
Formula: C₁₅H₁₄ClN₂S+

SMILES:

Clc1cc2[nH+]c(SC(C)c3ccccc3)[nH]c2cc1

InChI:

InChI=1/C15H13ClN2S/c1-10(11-5-3-2-4-6-11)19-15-17-13-8-7-12(16)9-14(13)18-15/h2-10H,1H3,(H,17,18)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8485 kcal/mol

Physical Properties
Molecular Weight: 289.81 g/mol	logS: -6.23273	SlogP: 4.5842	Reactive groups: 0

Topological Properties
Globularity: 0.0358264	Sterimol/B1: 2.38366	Sterimol/B2: 2.45698	Sterimol/B3: 4.66082
Sterimol/B4: 5.81411	Sterimol/L: 16.6536

Surface and Volume Properties
Accessible surface: 525.122	Positive charged surface: 268.69	Negative charged surface: 256.432	Volume: 271.625
Hydrophobic surface: 414.147	Hydrophilic surface: 110.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01755286
IBS-ZINC00561248