MMsINC Database Search


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MMsINC code: MMs02015710

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

s1c2c(CCN(C2)C)c(C(=O)N)c1NC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C20H23N3O2S/c1-23-9-8-15-16(11-23)26-20(17(15)18(21)24)22-19(25)14-7-6-12-4-2-3-5-13(12)10-14/h6-7,10H,2-5,8-9,11H2,1H3,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2809 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -5.65648	SlogP: 3.23231	Reactive groups: 0

Topological Properties
Globularity: 0.0170086	Sterimol/B1: 2.43354	Sterimol/B2: 2.88331	Sterimol/B3: 3.31266
Sterimol/B4: 7.37765	Sterimol/L: 19.499

Surface and Volume Properties
Accessible surface: 622.864	Positive charged surface: 440.989	Negative charged surface: 181.874	Volume: 349
Hydrophobic surface: 488.122	Hydrophilic surface: 134.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02015711
IFLAB-ZINC04088585