MMsINC Database Search


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MMsINC code: MMs02636270

Type: Neutral
Formula: C₁₃H₁₀ClN₃S

SMILES:

Clc1cc2c(sc(-c3nc(ncc3)N)c2C)cc1

InChI:

InChI=1/C13H10ClN3S/c1-7-9-6-8(14)2-3-11(9)18-12(7)10-4-5-16-13(15)17-10/h2-6H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.09 kcal/mol

Physical Properties
Molecular Weight: 275.763 g/mol	logS: -5.36953	SlogP: 3.90232	Reactive groups: 0

Topological Properties
Globularity: 0.00517649	Sterimol/B1: 2.1735	Sterimol/B2: 2.18175	Sterimol/B3: 2.51186
Sterimol/B4: 6.14786	Sterimol/L: 14.3024

Surface and Volume Properties
Accessible surface: 466.138	Positive charged surface: 237.168	Negative charged surface: 223.675	Volume: 240.125
Hydrophobic surface: 362.83	Hydrophilic surface: 103.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.