MMsINC Database Search


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MMsINC code: MMs01964477

Type: Neutral
Formula: C₂₂H₂₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1)c1ccc(cc1)C

InChI:

InChI=1/C22H25N5O2S/c1-16(2)13-27-21-9-6-18(25-30(28,29)19-7-4-17(3)5-8-19)12-20(21)24-22(27)14-26-11-10-23-15-26/h4-12,15-16,25H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5275 kcal/mol

Physical Properties
Molecular Weight: 423.541 g/mol	logS: -4.66305	SlogP: 4.57912	Reactive groups: 0

Topological Properties
Globularity: 0.129191	Sterimol/B1: 3.06472	Sterimol/B2: 3.55399	Sterimol/B3: 5.48018
Sterimol/B4: 8.05282	Sterimol/L: 15.1776

Surface and Volume Properties
Accessible surface: 688.393	Positive charged surface: 429.046	Negative charged surface: 259.347	Volume: 398
Hydrophobic surface: 509.951	Hydrophilic surface: 178.442

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.