MMsINC Database Search


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MMsINC code: MMs01472180

Type: Neutral
Formula: C₂₀H₂₈N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCCC(C)C)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C20H28N4O3S/c1-4-5-12-24-18(26)15-8-6-7-9-16(15)22-20(24)28-13-17(25)23-19(27)21-11-10-14(2)3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,21,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2154 kcal/mol

Physical Properties
Molecular Weight: 404.535 g/mol	logS: -6.13802	SlogP: 3.5351	Reactive groups: 0

Topological Properties
Globularity: 0.0201441	Sterimol/B1: 2.26276	Sterimol/B2: 2.52721	Sterimol/B3: 4.19529
Sterimol/B4: 11.9022	Sterimol/L: 20.5292

Surface and Volume Properties
Accessible surface: 727.121	Positive charged surface: 495.109	Negative charged surface: 232.012	Volume: 392.125
Hydrophobic surface: 505.298	Hydrophilic surface: 221.823

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.