MMsINC Database Search


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MMsINC code: MMs00875670

Type: Tautomer
Formula: C₂₀H₂₁N₅S₂

SMILES:

s1c2c(nc1N1CN(CN(C1)CCC)c1sc3c(n1)cccc3)cccc2

InChI:

InChI=1/C20H21N5S2/c1-2-11-23-12-24(19-21-15-7-3-5-9-17(15)26-19)14-25(13-23)20-22-16-8-4-6-10-18(16)27-20/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8233 kcal/mol

Physical Properties
Molecular Weight: 395.555 g/mol	logS: -5.29995	SlogP: 4.8171	Reactive groups: 0

Topological Properties
Globularity: 0.040088	Sterimol/B1: 2.1492	Sterimol/B2: 3.07346	Sterimol/B3: 3.12863
Sterimol/B4: 12.9896	Sterimol/L: 17.0968

Surface and Volume Properties
Accessible surface: 658.346	Positive charged surface: 390.544	Negative charged surface: 267.803	Volume: 367.25
Hydrophobic surface: 564.45	Hydrophilic surface: 93.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Parent related molecule:

MMs00875669
CHEMDIV-ZINC02441689