MMsINC Database Search


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MMsINC code: MMs00939121

Type: Neutral
Formula: C₂₁H₂₈N₄O₃S

SMILES:

S(CC(=O)NCCCC)C1=Nc2c(cccc2)C(=O)N1CCCN1CCCC1=O

InChI:

InChI=1/C21H28N4O3S/c1-2-3-11-22-18(26)15-29-21-23-17-9-5-4-8-16(17)20(28)25(21)14-7-13-24-12-6-10-19(24)27/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0078 kcal/mol

Physical Properties
Molecular Weight: 416.546 g/mol	logS: -4.85095	SlogP: 2.7919	Reactive groups: 0

Topological Properties
Globularity: 0.0524069	Sterimol/B1: 3.35085	Sterimol/B2: 4.35221	Sterimol/B3: 5.70329
Sterimol/B4: 9.60106	Sterimol/L: 19.0509

Surface and Volume Properties
Accessible surface: 744.102	Positive charged surface: 524.122	Negative charged surface: 219.98	Volume: 402.25
Hydrophobic surface: 575.658	Hydrophilic surface: 168.444

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.