MMsINC Database Search


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MMsINC code: MMs01485757

Type: Neutral
Formula: C₁₉H₂₆N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCC)C1=Nc2c(cccc2)C(=O)N1CCCCCC

InChI:

InChI=1/C19H26N4O3S/c1-3-5-6-9-12-23-17(25)14-10-7-8-11-15(14)21-19(23)27-13-16(24)22-18(26)20-4-2/h7-8,10-11H,3-6,9,12-13H2,1-2H3,(H2,20,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2839 kcal/mol

Physical Properties
Molecular Weight: 390.508 g/mol	logS: -5.93625	SlogP: 3.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0355172	Sterimol/B1: 2.12956	Sterimol/B2: 2.41028	Sterimol/B3: 4.60855
Sterimol/B4: 13.3848	Sterimol/L: 18.5119

Surface and Volume Properties
Accessible surface: 717.764	Positive charged surface: 494.564	Negative charged surface: 223.2	Volume: 373.375
Hydrophobic surface: 505.997	Hydrophilic surface: 211.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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.