MMsINC Database Search


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MMsINC code: MMs00978734

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂OS

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(SC)cc2)ccc1Cl

InChI:

InChI=1/C19H18Cl2N2OS/c1-25-14-7-4-12(5-8-14)18-22-10-2-3-17(22)19(24)23(18)13-6-9-15(20)16(21)11-13/h4-9,11,17-18H,2-3,10H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5365 kcal/mol

Physical Properties
Molecular Weight: 393.338 g/mol	logS: -6.2187	SlogP: 5.3206	Reactive groups: 0

Topological Properties
Globularity: 0.131106	Sterimol/B1: 3.45365	Sterimol/B2: 4.68171	Sterimol/B3: 6.532
Sterimol/B4: 6.86187	Sterimol/L: 14.6675

Surface and Volume Properties
Accessible surface: 598.935	Positive charged surface: 283.816	Negative charged surface: 315.119	Volume: 345.5
Hydrophobic surface: 530.093	Hydrophilic surface: 68.842

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

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.