MMsINC Database Search


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MMsINC code: MMs00978733

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)=109.899 kcal/mol

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

Topological Properties
Globularity: 0.135676	Sterimol/B1: 3.71153	Sterimol/B2: 4.00478	Sterimol/B3: 4.45097
Sterimol/B4: 9.19577	Sterimol/L: 14.0448

Surface and Volume Properties
Accessible surface: 573.976	Positive charged surface: 283.266	Negative charged surface: 290.71	Volume: 343.625
Hydrophobic surface: 497.45	Hydrophilic surface: 76.526

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.