MMsINC Database Search


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MMsINC code: MMs03652511

Type: Neutral
Formula: C₂₁H₂₉N₃O₄S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1ccc(OCCCC)cc1)CCCOCC

InChI:

InChI=1/C21H29N3O4S/c1-3-5-14-28-18-9-7-17(8-10-18)20(26)24(12-6-13-27-4-2)16-19(25)23-21-22-11-15-29-21/h7-11,15H,3-6,12-14,16H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9075 kcal/mol

Physical Properties
Molecular Weight: 419.546 g/mol	logS: -4.65902	SlogP: 3.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0376057	Sterimol/B1: 2.99375	Sterimol/B2: 4.37814	Sterimol/B3: 4.68177
Sterimol/B4: 11.3446	Sterimol/L: 21.1219

Surface and Volume Properties
Accessible surface: 775.06	Positive charged surface: 532.915	Negative charged surface: 242.145	Volume: 407.875
Hydrophobic surface: 621.852	Hydrophilic surface: 153.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.