MMsINC Database Search


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MMsINC code: MMs02138483

Type: Neutral
Formula: C₁₄H₂₂N₄O₂S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=S)NN(C)C)cc1

InChI:

InChI=1/C14H22N4O2S2/c1-17(2)16-14(21)15-12-6-8-13(9-7-12)22(19,20)18-10-4-3-5-11-18/h6-9H,3-5,10-11H2,1-2H3,(H2,15,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0021 kcal/mol

Physical Properties
Molecular Weight: 342.488 g/mol	logS: -2.90384	SlogP: 1.6242	Reactive groups: 0

Topological Properties
Globularity: 0.0634965	Sterimol/B1: 2.17199	Sterimol/B2: 3.91219	Sterimol/B3: 4.12495
Sterimol/B4: 5.89934	Sterimol/L: 17.402

Surface and Volume Properties
Accessible surface: 581.544	Positive charged surface: 404.895	Negative charged surface: 176.649	Volume: 311.875
Hydrophobic surface: 445.623	Hydrophilic surface: 135.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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.