MMsINC Database Search


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MMsINC code: MMs02021112

Type: Neutral
Formula: C₂₁H₂₇N₅O₂S

SMILES:

S(CC(=O)N1CCC(CC1)C)c1nnc(n1CCOC)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H27N5O2S/c1-15-7-9-25(10-8-15)19(27)14-29-21-24-23-20(26(21)11-12-28-2)17-13-22-18-6-4-3-5-16(17)18/h3-6,13,15,22H,7-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7866 kcal/mol

Physical Properties
Molecular Weight: 413.546 g/mol	logS: -5.95468	SlogP: 3.6898	Reactive groups: 0

Topological Properties
Globularity: 0.0611408	Sterimol/B1: 2.6931	Sterimol/B2: 4.06072	Sterimol/B3: 5.32999
Sterimol/B4: 8.11742	Sterimol/L: 19.9092

Surface and Volume Properties
Accessible surface: 721.812	Positive charged surface: 498.989	Negative charged surface: 219.471	Volume: 395.875
Hydrophobic surface: 551.784	Hydrophilic surface: 170.028

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.