MMsINC Database Search


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MMsINC code: MMs02002200

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CCCC)c1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C22H21N3O2S/c1-2-3-6-15-9-11-16(12-10-15)25-19(26)13-28-22-21-20(23-14-24-22)17-7-4-5-8-18(17)27-21/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5452 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -8.89722	SlogP: 5.44937	Reactive groups: 0

Topological Properties
Globularity: 0.0159878	Sterimol/B1: 2.35919	Sterimol/B2: 4.19763	Sterimol/B3: 4.68061
Sterimol/B4: 5.86252	Sterimol/L: 24.1968

Surface and Volume Properties
Accessible surface: 703.147	Positive charged surface: 448.973	Negative charged surface: 247.95	Volume: 373.5
Hydrophobic surface: 527.517	Hydrophilic surface: 175.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.