MMsINC Database Search


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MMsINC code: MMs00832638

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂OS

SMILES:

Clc1cc(N2C(SCC2=O)c2cccnc2)ccc1Cl

InChI:

InChI=1/C14H10Cl2N2OS/c15-11-4-3-10(6-12(11)16)18-13(19)8-20-14(18)9-2-1-5-17-7-9/h1-7,14H,8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6076 kcal/mol

Physical Properties
Molecular Weight: 325.219 g/mol	logS: -4.48077	SlogP: 4.2625	Reactive groups: 0

Topological Properties
Globularity: 0.310756	Sterimol/B1: 2.84613	Sterimol/B2: 3.76008	Sterimol/B3: 4.48768
Sterimol/B4: 7.88691	Sterimol/L: 11.6588

Surface and Volume Properties
Accessible surface: 494.538	Positive charged surface: 226.974	Negative charged surface: 267.564	Volume: 269
Hydrophobic surface: 405.502	Hydrophilic surface: 89.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.