MMsINC Database Search


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MMsINC code: MMs01253070

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₄O₂S

SMILES:

Clc1c(C)c(Cl)cnc1NC(=O)CSc1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C18H18Cl2N4O2S/c1-11-12(19)9-21-17(16(11)20)23-15(25)10-27-18-22-13-5-3-4-6-14(13)24(18)7-8-26-2/h3-6,9H,7-8,10H2,1-2H3,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9245 kcal/mol

Physical Properties
Molecular Weight: 425.34 g/mol	logS: -6.14297	SlogP: 4.69012	Reactive groups: 0

Topological Properties
Globularity: 0.0196159	Sterimol/B1: 2.5449	Sterimol/B2: 3.56646	Sterimol/B3: 5.29669
Sterimol/B4: 7.57455	Sterimol/L: 18.929

Surface and Volume Properties
Accessible surface: 687.286	Positive charged surface: 409.178	Negative charged surface: 278.109	Volume: 368.625
Hydrophobic surface: 573.89	Hydrophilic surface: 113.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.